9-[(3,4-dimethylphenyl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 726981
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)C)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C21H32N2O2/c1-17-4-5-19(14-18(17)2)15-22-10-8-21(9-11-22)7-6-20(24)23(16-21)12-13-25-3/h4-5,14H,6-13,15-16H2,1-3H3
• InChIKey: WLTGMQAAJNDNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,4-dimethylphenyl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,4-dimethylphenyl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,4-dimethylbenzyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.51180243
• LogD (pH = 7.4): 0.97487986
• Log P: 2.7790532
• 摩尔折射率: 102.8887 cm^3
• 极化性: 39.768097 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5